#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/03/4100330.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4100330
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C24 H53 Cl N4 Si2'
_chemical_formula_weight         489.33
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.421(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.2880(9)
_cell_length_b                   11.3745(9)
_cell_length_c                   12.3997(9)
_cell_measurement_temperature    173(2)
_cell_volume                     1449.7(2)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.121
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4100330
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.26999(8) 0.63915(7) 0.17441(7) 0.0217(2) Uani 1 1 d . . .
Si2 Si 0.18446(8) 0.76970(8) 0.31399(7) 0.0226(2) Uani 1 1 d . . .
Cl Cl 0.46960(7) 0.59924(8) 0.20837(7) 0.0324(2) Uani 1 1 d . . .
N1 N 0.2555(3) 0.6775(3) 0.0396(2) 0.0274(6) Uani 1 1 d . . .
N2 N 0.1853(3) 0.5084(2) 0.1605(2) 0.0269(6) Uani 1 1 d . . .
N3 N 0.2352(3) 0.7420(3) 0.4488(2) 0.0310(7) Uani 1 1 d . . .
N4 N 0.0212(3) 0.7379(3) 0.3357(2) 0.0309(7) Uani 1 1 d . . .
C1 C 0.4327(4) 0.8271(4) 0.0279(3) 0.0379(9) Uani 1 1 d . . .
H1A H 0.3778 0.8861 0.0612 0.057 Uiso 1 1 calc R . .
H1B H 0.4902 0.8657 -0.0222 0.057 Uiso 1 1 calc R . .
H1C H 0.4852 0.7864 0.0841 0.057 Uiso 1 1 calc R . .
C2 C 0.4351(4) 0.6471(4) -0.0858(3) 0.0416(9) Uani 1 1 d . . .
H2A H 0.4932 0.6119 -0.0300 0.062 Uiso 1 1 calc R . .
H2B H 0.4871 0.6860 -0.1398 0.062 Uiso 1 1 calc R . .
H2C H 0.3817 0.5854 -0.1206 0.062 Uiso 1 1 calc R . .
C3 C 0.2669(4) 0.8045(4) -0.1226(3) 0.0458(10) Uani 1 1 d . . .
H3A H 0.2137 0.7485 -0.1653 0.069 Uiso 1 1 calc R . .
H3B H 0.3262 0.8454 -0.1697 0.069 Uiso 1 1 calc R . .
H3C H 0.2102 0.8619 -0.0891 0.069 Uiso 1 1 calc R . .
C4 C 0.3465(3) 0.7378(3) -0.0339(3) 0.0323(8) Uani 1 1 d . . .
C5 C 0.1623(3) 0.5956(4) -0.0151(3) 0.0341(8) Uani 1 1 d . . .
H5A H 0.1868 0.5823 -0.0905 0.041 Uiso 1 1 calc R . .
H5B H 0.0735 0.6293 -0.0164 0.041 Uiso 1 1 calc R . .
C6 C 0.1654(4) 0.4805(4) 0.0464(3) 0.0393(9) Uani 1 1 d . . .
H6A H 0.0824 0.4377 0.0337 0.047 Uiso 1 1 calc R . .
H6B H 0.2372 0.4303 0.0221 0.047 Uiso 1 1 calc R . .
C7 C 0.1869(3) 0.4084(3) 0.2380(3) 0.0328(8) Uani 1 1 d . . .
C8 C 0.2963(4) 0.3210(4) 0.2157(3) 0.0397(9) Uani 1 1 d . . .
H8A H 0.3802 0.3619 0.2202 0.060 Uiso 1 1 calc R . .
H8B H 0.2821 0.2876 0.1434 0.060 Uiso 1 1 calc R . .
H8C H 0.2965 0.2578 0.2694 0.060 Uiso 1 1 calc R . .
C9 C 0.0559(4) 0.3425(4) 0.2274(4) 0.0475(11) Uani 1 1 d . . .
H9A H 0.0519 0.2838 0.2850 0.071 Uiso 1 1 calc R . .
H9B H 0.0483 0.3033 0.1571 0.071 Uiso 1 1 calc R . .
H9C H -0.0156 0.3987 0.2335 0.071 Uiso 1 1 calc R . .
C10 C 0.2061(4) 0.4546(4) 0.3522(3) 0.0408(9) Uani 1 1 d . . .
H10A H 0.2878 0.4989 0.3588 0.061 Uiso 1 1 calc R . .
H10B H 0.2095 0.3885 0.4029 0.061 Uiso 1 1 calc R . .
H10C H 0.1334 0.5063 0.3687 0.061 Uiso 1 1 calc R . .
C11 C 0.2086(3) 0.9320(3) 0.2752(3) 0.0294(8) Uani 1 1 d . . .
C12 C 0.1462(4) 0.9603(4) 0.1637(3) 0.0399(9) Uani 1 1 d . . .
H12A H 0.1716 1.0397 0.1421 0.060 Uiso 1 1 calc R . .
H12B H 0.0513 0.9561 0.1668 0.060 Uiso 1 1 calc R . .
H12C H 0.1758 0.9032 0.1108 0.060 Uiso 1 1 calc R . .
C13 C 0.1409(4) 1.0100(3) 0.3581(3) 0.0415(10) Uani 1 1 d . . .
H13A H 0.1773 0.9931 0.4308 0.062 Uiso 1 1 calc R . .
H13B H 0.0474 0.9934 0.3551 0.062 Uiso 1 1 calc R . .
H13C H 0.1552 1.0930 0.3410 0.062 Uiso 1 1 calc R . .
C14 C 0.3533(4) 0.9678(4) 0.2771(3) 0.0398(9) Uani 1 1 d . . .
H14A H 0.4012 0.9134 0.2321 0.060 Uiso 1 1 calc R . .
H14B H 0.3895 0.9650 0.3514 0.060 Uiso 1 1 calc R . .
H14C H 0.3610 1.0479 0.2488 0.060 Uiso 1 1 calc R . .
C15 C 0.4771(4) 0.7401(5) 0.4445(3) 0.0535(12) Uani 1 1 d . . .
H15A H 0.4845 0.6598 0.4168 0.080 Uiso 1 1 calc R . .
H15B H 0.5558 0.7598 0.4881 0.080 Uiso 1 1 calc R . .
H15C H 0.4672 0.7951 0.3839 0.080 Uiso 1 1 calc R . .
C16 C 0.3664(5) 0.8646(4) 0.5787(4) 0.0535(12) Uani 1 1 d . . .
H16A H 0.3748 0.9309 0.5289 0.080 Uiso 1 1 calc R . .
H16B H 0.4420 0.8626 0.6294 0.080 Uiso 1 1 calc R . .
H16C H 0.2870 0.8740 0.6188 0.080 Uiso 1 1 calc R . .
C17 C 0.3677(5) 0.6450(5) 0.5943(3) 0.0587(13) Uani 1 1 d . . .
H17A H 0.2958 0.6500 0.6435 0.088 Uiso 1 1 calc R . .
H17B H 0.4507 0.6487 0.6361 0.088 Uiso 1 1 calc R . .
H17C H 0.3622 0.5707 0.5545 0.088 Uiso 1 1 calc R . .
C18 C 0.3591(4) 0.7486(4) 0.5140(3) 0.0392(9) Uani 1 1 d . . .
C19 C 0.1230(4) 0.7147(4) 0.5117(3) 0.0442(10) Uani 1 1 d . . .
H19A H 0.1309 0.7556 0.5822 0.053 Uiso 1 1 calc R . .
H19B H 0.1198 0.6291 0.5256 0.053 Uiso 1 1 calc R . .
C20 C 0.0021(4) 0.7522(4) 0.4529(3) 0.0462(10) Uani 1 1 d . . .
H20A H -0.0170 0.8355 0.4694 0.055 Uiso 1 1 calc R . .
H20B H -0.0719 0.7035 0.4749 0.055 Uiso 1 1 calc R . .
C21 C -0.1007(3) 0.7300(4) 0.2674(3) 0.0380(9) Uani 1 1 d . . .
C22 C -0.1821(4) 0.8432(4) 0.2751(4) 0.0537(12) Uani 1 1 d . . .
H22A H -0.1973 0.8601 0.3510 0.080 Uiso 1 1 calc R . .
H22B H -0.2657 0.8326 0.2355 0.080 Uiso 1 1 calc R . .
H22C H -0.1350 0.9089 0.2437 0.080 Uiso 1 1 calc R . .
C23 C -0.1832(4) 0.6259(5) 0.3044(4) 0.0555(12) Uani 1 1 d . . .
H23A H -0.1291 0.5551 0.3096 0.083 Uiso 1 1 calc R . .
H23B H -0.2558 0.6128 0.2520 0.083 Uiso 1 1 calc R . .
H23C H -0.2174 0.6435 0.3752 0.083 Uiso 1 1 calc R . .
C24 C -0.0672(4) 0.7074(4) 0.1513(3) 0.0430(10) Uani 1 1 d . . .
H24A H -0.0087 0.7693 0.1273 0.065 Uiso 1 1 calc R . .
H24B H -0.1471 0.7075 0.1053 0.065 Uiso 1 1 calc R . .
H24C H -0.0242 0.6309 0.1462 0.065 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 N1 1.727(3) . ?
Si1 N2 1.729(3) . ?
Si1 Cl 2.1278(11) . ?
Si1 Si2 2.4705(12) . ?
Si2 N4 1.750(3) . ?
Si2 N3 1.759(3) . ?
Si2 C11 1.926(4) . ?
N1 C5 1.482(4) . ?
N1 C4 1.500(4) . ?
N2 C6 1.456(5) . ?
N2 C7 1.488(5) . ?
N3 C19 1.453(5) . ?
N3 C18 1.482(5) . ?
N4 C20 1.483(5) . ?
N4 C21 1.486(5) . ?
C1 C4 1.532(5) . ?
C2 C4 1.537(5) . ?
C3 C4 1.542(5) . ?
C5 C6 1.514(6) . ?
C7 C10 1.515(6) . ?
C7 C8 1.535(5) . ?
C7 C9 1.543(5) . ?
C11 C12 1.535(5) . ?
C11 C14 1.542(5) . ?
C11 C13 1.546(5) . ?
C15 C18 1.522(6) . ?
C16 C18 1.545(6) . ?
C17 C18 1.543(6) . ?
C19 C20 1.478(6) . ?
C21 C24 1.517(6) . ?
C21 C23 1.538(6) . ?
C21 C22 1.541(6) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21122871
